Compound Summary for: CID 44287711

Molecular Formula: C18H24N4O17P2   Molecular Weight: 630.347284   InChIKey: NYKBJLRPFUFPAX-UHFFFAOYSA-N
Compound Information
CID 44287711
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 630.347284 [g/mol]
Molecular FormulaC18H24N4O17P2
XLogP3-AA-6.9
H-Bond Donor8
H-Bond Acceptor17
Rotatable Bond Count10
Exact Mass630.061169
MonoIsotopic Mass630.061169
Topological Polar Surface Area301
Heavy Atom Count41
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
InChIInChI=1S/C18H24N4O17P2/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(37-15)5-35-40(31,32)39-41(33,34)36-6-8-12(26)14(28)16(38-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,19,23,29)(H,20,24,30)
InChIKeyNYKBJLRPFUFPAX-UHFFFAOYSA-N
Canonical SMILESC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O
Isomeric SMILESC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O
Old Version Substance Information